Commits · 597e7658e42091fe480d63cb71deb1ef421dc28f · fleur / fleur · GitLab

27 Jun, 2017 1 commit
- Finished merge · 597e7658
  Daniel Wortmann authored Jun 27, 2017
  
  597e7658
26 Jun, 2017 1 commit
- More fixes · a8cdfbb1
  Daniel Wortmann authored Jun 26, 2017
  
  a8cdfbb1
22 Jun, 2017 1 commit
- Refactoring continued · 4588e4a6
  Daniel Wortmann authored Jun 22, 2017
  
  4588e4a6
21 Jun, 2017 1 commit
- First collection of hybrid functional routines added · 6276e9a5
  Daniel Wortmann authored Jun 21, 2017
  
  6276e9a5
22 May, 2017 5 commits
- Added routine to judft to check if files are readable · 563c6b3a
  Daniel Wortmann authored May 22, 2017
  
  563c6b3a
- Added initalization to calculator module to have predefined variables available · 8aa81ad0
  Daniel Wortmann authored May 22, 2017
  
  8aa81ad0
- Fixed typos in description of configure.sh · 3edebaf2
  Daniel Wortmann authored May 22, 2017
  
  3edebaf2
- Added XML tests for the C-part to make sure not only library but also include files are found · f9149cc1
  Daniel Wortmann authored May 22, 2017
  
  f9149cc1
- Modified files a bit for better doxygen support · c2c996d0
  Daniel Wortmann authored May 22, 2017
  
  c2c996d0
18 May, 2017 2 commits
- Set ctail to false and l_noco to true if qss is provided · 28715bf8
  Gregor Michalicek authored May 18, 2017
  
  28715bf8
- Fixed missing setting of magnetic calculation if magnetic moments are set by hand · 2db0d342
  Gregor Michalicek authored May 18, 2017
  
  2db0d342
17 May, 2017 5 commits
- Add CLOSE(6) in front of OPEN(...) to avoid problems with gfortran compiler · 70a1536d
  Gregor Michalicek authored May 17, 2017
  
  70a1536d
- Small bug fixes for new fleur endings · f4231ee8
  Gregor Michalicek authored May 17, 2017
  
  f4231ee8
- Adapted several fleur endings to new scheme to avoid error messages · 2cf586dd
  Gregor Michalicek authored May 17, 2017
  
  2cf586dd
- First approach to reduce error output for certain types of normal program termination · 3d6aa535
  Gregor Michalicek authored May 17, 2017
  
  3d6aa535
- Replace xsd:double by xsd:string in Schema file to allow calculation of values · 9815cfeb
  Gregor Michalicek authored May 17, 2017
  
  9815cfeb
16 May, 2017 4 commits
- Allow f and t in TripleFleurBools in inp.xml · 757e29a8
  Gregor Michalicek authored May 16, 2017
  
  757e29a8
- Allow t and f for boolean values in inp.xml · 6791c4fb
  Gregor Michalicek authored May 16, 2017
  
  6791c4fb
- Added some debugging compiler options · 07f86c73
  Gregor Michalicek authored May 16, 2017
  
  07f86c73
- Fixed segmentation fault in force calculation · d6321012
  Gregor Michalicek authored May 16, 2017
  
  d6321012
15 May, 2017 3 commits
- Ignore minDistance check if input%l_f is set · bbabe6a3
  Gregor Michalicek authored May 15, 2017
```
This is done to avoid premature termination of fleur before the forces
are calculated.
```
  bbabe6a3
- Fixed typo · 72d6bfa1
  Daniel Wortmann authored May 15, 2017
  
  72d6bfa1
- A typo corrected in a comment · cf803269
  Uliana Alekseeva authored May 15, 2017
  
  cf803269
04 May, 2017 8 commits
- Eliminated circular dependence juDFT<->xmlOutput · 2e62c7a2
  Gregor Michalicek authored May 04, 2017
  
  2e62c7a2
- Be more modern · c434cbca
  Daniel Wortmann authored May 04, 2017
  
  c434cbca
- Output nicer :-) · 8138b3ef
  Daniel Wortmann authored May 04, 2017
  
  8138b3ef
- Introduce inpgen help mode · 85e3d8c1
  Gregor Michalicek authored May 04, 2017
  
  85e3d8c1
- Add -noco switch to inpgen/fleur command line to activate optional noco output in inp.xml · 6ea5c695
  Gregor Michalicek authored May 04, 2017
  
  6ea5c695
- Fix bug in optional/plotdop.f90. · 060f2089
  Gregor Michalicek authored May 04, 2017
```
Now loading the density should work.
```
  060f2089
- Added some info output · 6cb653df
  Daniel Wortmann authored May 04, 2017
  
  6cb653df
- Make sure openmp works with old intel compiler · b2c73ba9
  Daniel Wortmann authored May 04, 2017
  
  b2c73ba9
03 May, 2017 9 commits
- Bugfix of last commit · d1ceaa8e
  Daniel Wortmann authored May 03, 2017
  
  d1ceaa8e
- Move inp_new.xml to inp.xml automatically, change and delete some files · e7935c2f
  Daniel Wortmann authored May 03, 2017
  
  e7935c2f
- Corrected missmatch of sizes in io/cdnpot_io_hdf.F90 · 86901f0e
  Gregor Michalicek authored May 03, 2017
  
  86901f0e
- Added missing bracket in io/cdnpot_io_hdf.F90 · e00aaee7
  Gregor Michalicek authored May 03, 2017
  
  e00aaee7
- Merge branch 'develop' of fleur-git:fleur into develop · 05f3baf3
  Daniel Wortmann authored May 03, 2017
  
  05f3baf3
- Bugfix: IO of core charge · 0f0329ab
  Daniel Wortmann authored May 03, 2017
  
  0f0329ab
- Formalized bfh buffer and delet the file at the end of inpgen · c1b62fb2
  Gregor Michalicek authored May 03, 2017
  
  c1b62fb2
- Bugfix of last commit · a14a5ef7
  Daniel Wortmann authored May 03, 2017
  
  a14a5ef7
- Changed force mode not to write inp_new in xml case · b9421750
  Daniel Wortmann authored May 03, 2017
  
  b9421750